Molecule card · MolClass #18411

1968387

1968387: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

MolClass ID: 18411
InChIKey: JTUVSZPJGGFHQJ-UHFFFAOYSA-N
Canonical SMILES: Cn1c(cnc1SC)C(=O)NN3C(=O)C4C2CCC(C=C2)C4(C3(=O))
Standard InChI: InChI=1S/C16H18N4O3S/c1-19-10(7-17-16(19)24-2)13(21)18-20-14(22)11-8-3-4-9(6-5-8)12(11)15(20)23/h3-4,7-9,11-12H,5-6H2,1-2H3,(H,18,21)
Stored Murcko scaffold: n1c[nH]c(c1)[CH]NN2[CH]C3C4C=CC(CC4)C3[CH]2

Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.

Molecules with the same Murcko scaffold

Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 109.6 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 346.406 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.222; CDK 2.12 · 2026-08-19

Saved model predictions

Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Auto-fluorescence Prediction
Dataset #13 · 1968387